PDD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C4A	sing	1.47Å	1.46Å
N	CA	sing	1.47Å	1.49Å
N	H	sing	1.01Å	1.02Å
N1	C2	doub	1.32Å	1.36Å	Aromatic
N1	C6	sing	1.32Å	1.38Å	Aromatic
C2	C2A	sing	1.51Å	1.50Å
C2	C3	sing	1.39Å	1.41Å	Aromatic
C2A	H2A1	sing	1.09Å	1.12Å
C2A	H2A2	sing	1.09Å	1.11Å
C2A	H2A3	sing	1.09Å	1.12Å
C3	O3A	sing	1.36Å	1.38Å
C3	C4	doub	1.39Å	1.44Å	Aromatic
O3A	HO3	sing	0.97Å	0.95Å
C4	C4A	sing	1.51Å	1.54Å
C4	C5	sing	1.38Å	1.46Å	Aromatic
C4A	H4A1	sing	1.09Å	1.11Å
C4A	H4A2	sing	1.09Å	1.12Å
C5	C5A	sing	1.51Å	1.51Å
C5	C6	doub	1.38Å	1.42Å	Aromatic
C5A	OP4	sing	1.43Å	1.42Å
C5A	H5A1	sing	1.09Å	1.12Å
C5A	H5A2	sing	1.09Å	1.11Å
OP4	P	sing	1.61Å	1.54Å
P	OP1	doub	1.48Å	1.49Å
P	OP2	sing	1.61Å	1.50Å
P	OP3	sing	1.61Å	1.48Å
OP2	HOP2	sing	0.97Å	0.95Å
OP3	HOP3	sing	0.97Å	0.95Å
C6	H6	sing	1.08Å	1.10Å
CA	CB	sing	1.53Å	1.54Å
CA	C	sing	1.51Å	1.56Å
CA	HA	sing	1.09Å	1.12Å
CB	HB1	sing	1.09Å	1.12Å
CB	HB2	sing	1.09Å	1.11Å
CB	HB3	sing	1.09Å	1.11Å
C	O	doub	1.21Å	1.34Å
C	OXT	sing	1.34Å	1.18Å
OXT	HXT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4A	N	CA	121.6°	106.8°
C4A	N	H	107.9°	106.7°
N	C4A	C4	118.4°	109.5°
N	C4A	H4A1	109.0°	109.4°
N	C4A	H4A2	109.0°	109.5°
CA	N	H	107.9°	106.7°
N	CA	CB	113.9°	109.5°
N	CA	C	112.3°	109.6°
N	CA	HA	104.1°	109.5°
C2	N1	C6	119.2°	121.8°
N1	C2	C2A	116.6°	119.7°
N1	C2	C3	122.2°	120.7°
N1	C6	C5	123.7°	120.9°
N1	C6	H6	117.0°	119.5°
C2A	C2	C3	121.2°	119.7°
C2	C2A	H2A1	109.6°	109.5°
C2	C2A	H2A2	116.6°	109.5°
C2	C2A	H2A3	109.6°	109.4°
C2	C3	O3A	119.4°	120.5°
C2	C3	C4	119.4°	119.1°
H2A1	C2A	H2A2	109.6°	109.4°
H2A1	C2A	H2A3	100.5°	109.5°
H2A2	C2A	H2A3	109.6°	109.5°
O3A	C3	C4	121.2°	120.5°
C3	O3A	HO3	119.4°	106.8°
C3	C4	C4A	116.6°	120.8°
C3	C4	C5	118.5°	118.4°
C4A	C4	C5	124.7°	120.8°
C4	C4A	H4A1	109.0°	109.5°
C4	C4A	H4A2	109.0°	109.5°
C4	C5	C5A	123.9°	120.4°
C4	C5	C6	116.9°	119.2°
H4A1	C4A	H4A2	101.1°	109.4°
C5A	C5	C6	119.2°	120.4°
C5	C5A	OP4	109.1°	109.5°
C5	C5A	H5A1	112.3°	109.4°
C5	C5A	H5A2	112.4°	109.4°
C5	C6	H6	119.3°	119.6°
OP4	C5A	H5A1	112.3°	109.5°
OP4	C5A	H5A2	112.3°	109.5°
C5A	OP4	P	120.6°	106.8°
H5A1	C5A	H5A2	98.1°	109.5°
OP4	P	OP1	108.4°	109.5°
OP4	P	OP2	108.1°	109.5°
OP4	P	OP3	110.8°	109.5°
OP1	P	OP2	111.2°	109.4°
OP1	P	OP3	109.8°	109.5°
OP2	P	OP3	108.5°	109.5°
P	OP2	HOP2	108.1°	106.8°
P	OP3	HOP3	110.8°	106.8°
CB	CA	C	108.9°	109.5°
CB	CA	HA	107.8°	109.5°
CA	CB	HB1	110.6°	109.5°
CA	CB	HB2	113.9°	109.4°
CA	CB	HB3	110.6°	109.5°
C	CA	HA	109.6°	109.4°
CA	C	O	113.2°	119.9°
CA	C	OXT	125.3°	120.1°
HB1	CB	HB2	110.6°	109.5°
HB1	CB	HB3	99.7°	109.5°
HB2	CB	HB3	110.6°	109.5°
O	C	OXT	121.5°	120.0°
C	OXT	HXT	125.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4A	N	CA	H	125.3°	113.8°
N	C4A	C4	C3	52.4°	90.0°
N	C4A	C4	H4A1	125.3°	120.0°
N	C4A	C4	H4A2	125.2°	120.1°
N	C4A	C4	C5	133.0°	90.2°
N	C4A	H4A1	H4A2	114.7°	120.0°
C4A	N	CA	CB	34.0°	90.0°
C4A	N	CA	C	90.3°	150.0°
C4A	N	CA	HA	151.2°	30.0°
CA	N	C4A	C4	178.6°	180.0°
CA	N	C4A	H4A1	53.3°	60.0°
CA	N	C4A	H4A2	56.2°	60.0°
N	CA	CB	C	126.1°	120.1°
N	CA	CB	HA	115.0°	120.0°
N	CA	C	HA	115.2°	120.0°
N	CA	CB	HB1	54.7°	60.0°
N	CA	CB	HB2	180.0°	60.0°
N	CA	CB	HB3	54.7°	179.9°
N	CA	C	O	175.7°	0.0°
N	CA	C	OXT	5.2°	180.0°
H	N	C4A	C4	53.3°	66.2°
H	N	C4A	H4A1	72.0°	173.7°
H	N	C4A	H4A2	178.5°	53.8°
H	N	CA	CB	159.3°	23.8°
H	N	CA	C	35.0°	96.2°
H	N	CA	HA	83.5°	143.8°
N1	C2	C2A	C3	179.9°	180.0°
N1	C2	C2A	H2A1	54.7°	90.0°
N1	C2	C2A	H2A2	180.0°	30.0°
N1	C2	C2A	H2A3	54.8°	150.0°
N1	C2	C3	O3A	178.0°	180.0°
N1	C2	C3	C4	3.7°	0.0°
C2	N1	C6	C5	1.2°	0.3°
C2	N1	C6	H6	178.9°	180.0°
C6	N1	C2	C2A	180.0°	179.9°
C6	N1	C2	C3	0.1°	0.0°
N1	C6	C5	C4	1.1°	0.5°
N1	C6	C5	C5A	179.4°	179.9°
N1	C6	C5	H6	180.0°	179.7°
C2	C2A	H2A1	H2A2	129.3°	120.0°
C2	C2A	H2A1	H2A3	115.4°	120.0°
C2	C2A	H2A2	H2A3	125.2°	120.0°
C2A	C2	C3	O3A	1.9°	0.1°
C2A	C2	C3	C4	176.4°	180.0°
C3	C2	C2A	H2A1	125.4°	90.1°
C3	C2	C2A	H2A2	0.1°	150.0°
C3	C2	C2A	H2A3	125.1°	29.9°
C2	C3	O3A	C4	178.3°	179.9°
C2	C3	O3A	HO3	180.0°	90.0°
C2	C3	C4	C4A	169.0°	180.0°
C2	C3	C4	C5	5.9°	0.2°
H2A1	C2A	H2A2	H2A3	109.4°	120.0°
O3A	C3	C4	C4A	9.3°	0.0°
O3A	C3	C4	C5	175.8°	179.8°
C4	C3	O3A	HO3	1.7°	90.0°
C3	C4	C4A	C5	174.6°	179.8°
C3	C4	C4A	H4A1	72.9°	30.0°
C3	C4	C4A	H4A2	177.6°	149.9°
C3	C4	C5	C5A	177.2°	180.0°
C3	C4	C5	C6	4.6°	0.4°
C4	C4A	H4A1	H4A2	114.7°	120.0°
C4A	C4	C5	C5A	8.3°	0.2°
C4A	C4	C5	C6	169.9°	179.8°
C5	C4	C4A	H4A1	101.7°	149.8°
C5	C4	C4A	H4A2	7.8°	29.8°
C4	C5	C5A	C6	178.2°	179.6°
C4	C5	C5A	OP4	56.5°	179.5°
C4	C5	C5A	H5A1	68.7°	60.5°
C4	C5	C5A	H5A2	178.2°	59.5°
C4	C5	C6	H6	178.9°	179.8°
C5	C5A	OP4	H5A1	125.3°	120.0°
C5	C5A	OP4	H5A2	125.3°	120.0°
C5	C5A	H5A1	H5A2	118.3°	119.9°
C5	C5A	OP4	P	171.5°	180.0°
C5A	C5	C6	H6	0.6°	0.2°
C6	C5	C5A	OP4	121.6°	0.0°
C6	C5	C5A	H5A1	113.1°	119.9°
C6	C5	C5A	H5A2	3.6°	120.1°
OP4	C5A	H5A1	H5A2	118.2°	120.1°
C5A	OP4	P	OP1	59.6°	60.0°
C5A	OP4	P	OP2	179.7°	180.0°
C5A	OP4	P	OP3	60.9°	60.0°
H5A1	C5A	OP4	P	46.3°	60.0°
H5A2	C5A	OP4	P	63.2°	60.0°
OP4	P	OP1	OP2	118.7°	120.0°
OP4	P	OP1	OP3	121.2°	120.1°
OP4	P	OP2	OP3	120.3°	120.0°
OP4	P	OP2	HOP2	180.0°	179.9°
OP4	P	OP3	HOP3	180.0°	60.0°
OP1	P	OP2	OP3	120.8°	120.0°
OP1	P	OP2	HOP2	61.0°	60.0°
OP1	P	OP3	HOP3	60.3°	180.0°
OP2	P	OP3	HOP3	61.4°	60.0°
OP3	P	OP2	HOP2	59.8°	60.0°
CB	CA	C	HA	117.7°	119.9°
CA	CB	HB1	HB2	127.1°	119.9°
CA	CB	HB1	HB3	116.4°	120.0°
CA	CB	HB2	HB3	125.2°	119.9°
CB	CA	C	O	48.6°	120.0°
CB	CA	C	OXT	132.3°	59.9°
C	CA	CB	HB1	179.1°	60.1°
C	CA	CB	HB2	53.8°	179.9°
C	CA	CB	HB3	71.4°	60.0°
CA	C	O	OXT	179.1°	179.9°
CA	C	OXT	HXT	180.0°	180.0°
HA	CA	CB	HB1	60.3°	180.0°
HA	CA	CB	HB2	65.1°	60.0°
HA	CA	CB	HB3	169.7°	59.9°
HA	CA	C	O	69.1°	120.1°
HA	CA	C	OXT	109.9°	60.0°
HB1	CB	HB2	HB3	109.5°	120.1°
O	C	OXT	HXT	1.0°	0.1°

Definition date:	2002-03-18
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1L6G