PDA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C4A	sing	1.47Å	1.39Å
N	CA	sing	1.47Å	1.40Å
N	HN	sing	1.01Å	1.02Å
N1	C2	doub	1.32Å	1.42Å	Aromatic
N1	C6	sing	1.32Å	1.39Å	Aromatic
C2	C2A	sing	1.51Å	1.52Å
C2	C3	sing	1.39Å	1.50Å	Aromatic
C2A	H2A1	sing	1.09Å	1.12Å
C2A	H2A2	sing	1.09Å	1.11Å
C2A	H2A3	sing	1.09Å	1.11Å
C3	O3A	sing	1.36Å	1.32Å
C3	C4	doub	1.39Å	1.47Å	Aromatic
O3A	HOA	sing	0.97Å	0.95Å
C4	C4A	sing	1.51Å	1.39Å
C4	C5	sing	1.38Å	1.49Å	Aromatic
C4A	H4A1	sing	1.09Å	1.12Å
C4A	H4A2	sing	1.09Å	1.12Å
C5	C5A	sing	1.51Å	1.57Å
C5	C6	doub	1.38Å	1.47Å	Aromatic
C5A	OP4	sing	1.43Å	1.41Å
C5A	H5A1	sing	1.09Å	1.12Å
C5A	H5A2	sing	1.09Å	1.12Å
OP4	P	sing	1.61Å	1.58Å
P	OP1	doub	1.48Å	1.48Å
P	OP2	sing	1.61Å	1.49Å
P	OP3	sing	1.61Å	1.45Å
OP2	HO2	sing	0.97Å	0.95Å
OP3	HO3	sing	0.97Å	0.95Å
C6	H6	sing	1.08Å	1.10Å
CA	CB	sing	1.53Å	1.43Å
CA	C	sing	1.51Å	1.43Å
CA	HA	sing	1.09Å	1.11Å
CB	HB1	sing	1.09Å	1.12Å
CB	HB2	sing	1.09Å	1.11Å
CB	HB3	sing	1.09Å	1.12Å
C	O	sing	1.34Å	1.33Å
C	OXT	doub	1.21Å	1.30Å
O	HO	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4A	N	CA	123.7°	106.8°
C4A	N	HN	107.2°	106.7°
N	C4A	C4	121.4°	109.5°
N	C4A	H4A1	107.9°	109.4°
N	C4A	H4A2	107.9°	109.5°
CA	N	HN	107.1°	106.7°
N	CA	CB	124.0°	109.5°
N	CA	C	116.1°	109.6°
N	CA	HA	89.8°	109.4°
C2	N1	C6	122.9°	121.8°
N1	C2	C2A	113.7°	119.7°
N1	C2	C3	119.8°	120.7°
N1	C6	C5	119.9°	120.9°
N1	C6	H6	117.3°	119.5°
C2A	C2	C3	126.6°	119.7°
C2	C2A	H2A1	113.6°	109.5°
C2	C2A	H2A2	110.6°	109.5°
C2	C2A	H2A3	110.7°	109.5°
C2	C3	O3A	120.8°	120.5°
C2	C3	C4	119.1°	119.1°
H2A1	C2A	H2A2	110.7°	109.4°
H2A1	C2A	H2A3	110.7°	109.5°
H2A2	C2A	H2A3	99.7°	109.5°
O3A	C3	C4	119.8°	120.4°
C3	O3A	HOA	120.8°	106.8°
C3	C4	C4A	119.7°	120.8°
C3	C4	C5	118.0°	118.4°
C4A	C4	C5	122.1°	120.8°
C4	C4A	H4A1	108.0°	109.5°
C4	C4A	H4A2	108.0°	109.5°
C4	C5	C5A	123.1°	120.4°
C4	C5	C6	120.3°	119.2°
H4A1	C4A	H4A2	101.9°	109.5°
C5A	C5	C6	116.5°	120.4°
C5	C5A	OP4	113.7°	109.5°
C5	C5A	H5A1	110.7°	109.4°
C5	C5A	H5A2	110.7°	109.5°
C5	C6	H6	122.8°	119.6°
OP4	C5A	H5A1	110.7°	109.4°
OP4	C5A	H5A2	110.7°	109.5°
C5A	OP4	P	119.7°	106.8°
H5A1	C5A	H5A2	99.6°	109.5°
OP4	P	OP1	112.6°	109.5°
OP4	P	OP2	108.6°	109.5°
OP4	P	OP3	100.9°	109.4°
OP1	P	OP2	108.0°	109.5°
OP1	P	OP3	112.9°	109.4°
OP2	P	OP3	113.7°	109.4°
P	OP2	HO2	108.6°	106.8°
P	OP3	HO3	100.8°	106.8°
CB	CA	C	119.8°	109.4°
CB	CA	HA	34.6°	109.5°
CA	CB	HB1	124.0°	109.5°
CA	CB	HB2	107.1°	109.5°
CA	CB	HB3	107.1°	109.4°
C	CA	HA	153.5°	109.4°
CA	C	O	121.3°	120.0°
CA	C	OXT	117.7°	120.0°
HB1	CB	HB2	107.0°	109.5°
HB1	CB	HB3	107.0°	109.4°
HB2	CB	HB3	102.7°	109.5°
O	C	OXT	121.0°	120.0°
C	O	HO	121.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4A	N	CA	HN	125.3°	113.8°
N	C4A	C4	C3	4.5°	90.1°
N	C4A	C4	H4A1	125.2°	119.9°
N	C4A	C4	H4A2	125.3°	120.0°
N	C4A	C4	C5	170.3°	90.3°
N	C4A	H4A1	H4A2	113.5°	120.0°
C4A	N	CA	CB	11.7°	90.0°
C4A	N	CA	C	168.8°	150.0°
C4A	N	CA	HA	5.7°	30.0°
CA	N	C4A	C4	176.4°	180.0°
CA	N	C4A	H4A1	51.1°	60.0°
CA	N	C4A	H4A2	58.3°	60.0°
N	CA	CB	C	179.5°	120.1°
N	CA	CB	HA	10.5°	120.0°
N	CA	C	HA	167.6°	120.0°
N	CA	CB	HB1	180.0°	60.0°
N	CA	CB	HB2	54.8°	179.9°
N	CA	CB	HB3	54.8°	59.9°
N	CA	C	O	175.7°	180.0°
N	CA	C	OXT	5.2°	0.0°
HN	N	C4A	C4	58.4°	66.2°
HN	N	C4A	H4A1	176.4°	173.8°
HN	N	C4A	H4A2	67.0°	53.8°
HN	N	CA	CB	137.0°	156.2°
HN	N	CA	C	43.5°	36.1°
HN	N	CA	HA	131.0°	83.9°
N1	C2	C2A	C3	178.7°	180.0°
N1	C2	C2A	H2A1	180.0°	90.0°
N1	C2	C2A	H2A2	54.8°	30.0°
N1	C2	C2A	H2A3	54.8°	150.0°
N1	C2	C3	O3A	172.2°	180.0°
N1	C2	C3	C4	1.2°	0.0°
C2	N1	C6	C5	0.8°	0.2°
C2	N1	C6	H6	179.2°	180.0°
C6	N1	C2	C2A	178.9°	179.9°
C6	N1	C2	C3	0.1°	0.0°
N1	C6	C5	C4	0.4°	0.5°
N1	C6	C5	C5A	179.4°	179.9°
N1	C6	C5	H6	180.0°	179.8°
C2	C2A	H2A1	H2A2	125.2°	120.0°
C2	C2A	H2A1	H2A3	125.2°	120.0°
C2	C2A	H2A2	H2A3	116.5°	120.0°
C2A	C2	C3	O3A	6.4°	0.0°
C2A	C2	C3	C4	179.9°	180.0°
C3	C2	C2A	H2A1	1.3°	90.0°
C3	C2	C2A	H2A2	126.5°	150.0°
C3	C2	C2A	H2A3	124.0°	30.0°
C2	C3	O3A	C4	173.4°	179.9°
C2	C3	O3A	HOA	180.0°	90.0°
C2	C3	C4	C4A	173.5°	180.0°
C2	C3	C4	C5	1.5°	0.4°
H2A1	C2A	H2A2	H2A3	116.6°	119.9°
O3A	C3	C4	C4A	12.9°	0.1°
O3A	C3	C4	C5	172.0°	179.7°
C4	C3	O3A	HOA	6.6°	90.1°
C3	C4	C4A	C5	174.8°	179.6°
C3	C4	C4A	H4A1	129.8°	29.9°
C3	C4	C4A	H4A2	120.7°	150.0°
C3	C4	C5	C5A	179.4°	180.0°
C3	C4	C5	C6	0.7°	0.6°
C4	C4A	H4A1	H4A2	113.6°	120.1°
C4A	C4	C5	C5A	5.7°	0.4°
C4A	C4	C5	C6	174.2°	179.8°
C5	C4	C4A	H4A1	45.1°	149.7°
C5	C4	C4A	H4A2	64.4°	29.7°
C4	C5	C5A	C6	179.9°	179.4°
C4	C5	C5A	OP4	74.2°	179.4°
C4	C5	C5A	H5A1	160.5°	60.7°
C4	C5	C5A	H5A2	51.0°	59.4°
C4	C5	C6	H6	179.6°	179.7°
C5	C5A	OP4	H5A1	125.3°	119.9°
C5	C5A	OP4	H5A2	125.3°	120.0°
C5	C5A	H5A1	H5A2	116.5°	120.0°
C5	C5A	OP4	P	151.8°	180.0°
C5A	C5	C6	H6	0.6°	0.2°
C6	C5	C5A	OP4	105.9°	0.0°
C6	C5	C5A	H5A1	19.4°	119.9°
C6	C5	C5A	H5A2	128.8°	120.0°
OP4	C5A	H5A1	H5A2	116.5°	120.1°
C5A	OP4	P	OP1	79.5°	59.9°
C5A	OP4	P	OP2	40.0°	180.0°
C5A	OP4	P	OP3	159.8°	60.0°
H5A1	C5A	OP4	P	26.5°	60.1°
H5A2	C5A	OP4	P	82.9°	60.0°
OP4	P	OP1	OP2	119.9°	120.1°
OP4	P	OP1	OP3	113.4°	119.9°
OP4	P	OP2	OP3	111.4°	119.9°
OP4	P	OP2	HO2	180.0°	180.0°
OP4	P	OP3	HO3	180.0°	60.1°
OP1	P	OP2	OP3	126.2°	120.0°
OP1	P	OP2	HO2	57.6°	59.9°
OP1	P	OP3	HO3	59.6°	179.9°
OP2	P	OP3	HO3	64.0°	59.9°
OP3	P	OP2	HO2	68.6°	60.0°
CB	CA	C	HA	12.8°	119.9°
CA	CB	HB1	HB2	125.3°	120.1°
CA	CB	HB1	HB3	125.2°	120.0°
CA	CB	HB2	HB3	112.5°	120.0°
CB	CA	C	O	3.9°	60.0°
CB	CA	C	OXT	175.3°	120.0°
C	CA	CB	HB1	0.5°	60.1°
C	CA	CB	HB2	125.7°	60.0°
C	CA	CB	HB3	124.8°	180.0°
CA	C	O	OXT	179.1°	180.0°
CA	C	O	HO	180.0°	180.0°
HA	CA	CB	HB1	169.5°	180.0°
HA	CA	CB	HB2	44.2°	59.9°
HA	CA	CB	HB3	65.3°	60.0°
HA	CA	C	O	16.7°	60.0°
HA	CA	C	OXT	162.4°	120.0°
HB1	CB	HB2	HB3	112.5°	120.0°
OXT	C	O	HO	0.9°	0.0°

Definition date:	1999-07-08
Last modified:	2021-03-01
Release status:	REL
Processing site:	EBI
Derived from:	1ELU