PUS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2A	C2	sing	1.51Å	1.50Å
O	C	doub	1.21Å	1.20Å
O3	C3	sing	1.36Å	1.35Å
C2	C3	sing	1.39Å	1.47Å	Aromatic
C2	N1	doub	1.32Å	1.38Å	Aromatic
C3	C4	doub	1.40Å	1.47Å	Aromatic
C	OT	sing	1.34Å	1.21Å
C	CA	sing	1.51Å	1.54Å
N	CA	sing	1.47Å	1.52Å
N	C4A	doub	1.29Å	1.34Å
N1	C6	sing	1.32Å	1.38Å	Aromatic
CA	CB	sing	1.53Å	1.57Å
C4	C4A	sing	1.48Å	1.51Å
C4	C5	sing	1.40Å	1.47Å	Aromatic
C6	C5	doub	1.38Å	1.47Å	Aromatic
C5	C5A	sing	1.51Å	1.52Å
CB	OG	sing	1.43Å	1.50Å
OG	ND	sing	1.42Å	1.45Å
O4P	C5A	sing	1.43Å	1.47Å
O4P	P	sing	1.61Å	1.49Å
O2P	P	doub	1.48Å	1.45Å
ND	CE	sing	1.35Å	1.35Å
O1P	P	sing	1.61Å	1.45Å
P	O3P	sing	1.61Å	1.46Å
CE	NZ2	sing	1.35Å	1.35Å
CE	OZ1	doub	1.22Å	1.19Å
CA	H1	sing	1.09Å	1.10Å
CB	H2	sing	1.09Å	1.10Å
CB	H3	sing	1.09Å	1.10Å
ND	H4	sing	0.97Å	1.00Å
NZ2	H5	sing	0.97Å	1.00Å
NZ2	H6	sing	0.97Å	1.00Å
OT	H7	sing	0.97Å	0.95Å
C6	H8	sing	1.08Å	1.08Å
C2A	H9	sing	1.09Å	1.10Å
C2A	H10	sing	1.09Å	1.10Å
C2A	H11	sing	1.09Å	1.10Å
C4A	H12	sing	1.08Å	1.08Å
C5A	H13	sing	1.09Å	1.10Å
C5A	H14	sing	1.09Å	1.10Å
O3	H15	sing	0.97Å	0.95Å
O1P	H16	sing	0.97Å	0.95Å
O3P	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2A	C2	C3	120.4°	119.6°
C2A	C2	N1	119.5°	119.6°
C2	C2A	H9	109.5°	109.4°
C2	C2A	H10	109.5°	109.5°
C2	C2A	H11	109.4°	109.5°
O	C	OT	120.3°	120.0°
O	C	CA	119.4°	120.0°
O3	C3	C2	120.2°	120.5°
O3	C3	C4	120.9°	120.6°
C3	O3	H15	109.5°	114.0°
C3	C2	N1	120.1°	120.8°
C2	C3	C4	118.9°	118.9°
C2	N1	C6	123.0°	122.2°
C3	C4	C4A	121.1°	121.0°
C3	C4	C5	118.8°	118.0°
OT	C	CA	120.4°	119.9°
C	OT	H7	109.5°	116.9°
C	CA	N	108.7°	109.5°
C	CA	CB	109.5°	109.5°
C	CA	H1	109.0°	109.5°
CA	N	C4A	120.7°	120.0°
N	CA	CB	111.6°	109.4°
N	CA	H1	109.3°	109.4°
N	C4A	C4	122.0°	120.0°
N	C4A	H12	119.0°	120.0°
N1	C6	C5	120.9°	121.1°
N1	C6	H8	119.6°	119.5°
CA	CB	OG	110.0°	109.5°
CB	CA	H1	108.7°	109.5°
CA	CB	H2	109.3°	109.4°
CA	CB	H3	109.3°	109.5°
C4A	C4	C5	119.8°	121.0°
C4	C4A	H12	119.0°	120.0°
C4	C5	C6	118.3°	119.1°
C4	C5	C5A	121.5°	120.4°
C6	C5	C5A	120.2°	120.5°
C5	C6	H8	119.6°	119.5°
C5	C5A	O4P	110.7°	109.5°
C5	C5A	H13	109.1°	109.4°
C5	C5A	H14	109.1°	109.5°
CB	OG	ND	111.1°	114.0°
OG	CB	H2	109.4°	109.5°
OG	CB	H3	109.3°	109.5°
OG	ND	CE	119.6°	120.0°
OG	ND	H4	120.2°	120.0°
C5A	O4P	P	113.0°	123.0°
O4P	C5A	H13	109.1°	109.5°
O4P	C5A	H14	109.2°	109.5°
O4P	P	O2P	108.7°	109.5°
O4P	P	O1P	109.9°	109.5°
O4P	P	O3P	110.4°	109.5°
O2P	P	O1P	109.0°	109.5°
O2P	P	O3P	109.2°	109.5°
ND	CE	NZ2	120.2°	120.0°
ND	CE	OZ1	120.0°	120.0°
CE	ND	H4	120.2°	120.0°
O1P	P	O3P	109.5°	109.5°
P	O1P	H16	109.5°	114.0°
P	O3P	H17	109.5°	114.0°
NZ2	CE	OZ1	119.8°	120.0°
CE	NZ2	H5	120.0°	120.0°
CE	NZ2	H6	120.0°	120.0°
H2	CB	H3	109.5°	109.5°
H5	NZ2	H6	120.0°	120.0°
H9	C2A	H10	109.5°	109.5°
H9	C2A	H11	109.4°	109.5°
H10	C2A	H11	109.5°	109.5°
H13	C5A	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2A	C2	C3	O3	4.9°	0.2°
C2A	C2	C3	N1	179.0°	179.8°
C2A	C2	C3	C4	178.1°	179.8°
C2A	C2	N1	C6	179.1°	179.7°
C2	C2A	H9	H10	120.0°	120.0°
C2	C2A	H9	H11	120.0°	120.0°
C2	C2A	H10	H11	120.0°	120.0°
O	C	OT	CA	179.8°	180.0°
O	C	CA	N	21.7°	0.0°
O	C	CA	CB	143.8°	120.0°
O	C	CA	H1	97.4°	119.9°
O	C	OT	H7	0.0°	0.0°
O3	C3	C2	C4	176.9°	180.0°
O3	C3	C2	N1	176.1°	179.9°
O3	C3	C4	C4A	11.5°	0.1°
O3	C3	C4	C5	175.6°	180.0°
C3	C2	N1	C6	0.1°	0.1°
C2	C3	C4	C4A	171.5°	179.9°
C2	C3	C4	C5	1.3°	0.0°
C3	C2	C2A	H9	179.0°	90.0°
C3	C2	C2A	H10	61.0°	150.0°
C3	C2	C2A	H11	59.0°	29.9°
C2	C3	O3	H15	180.0°	90.0°
N1	C2	C3	C4	0.9°	0.0°
C2	N1	C6	C5	0.6°	0.1°
C2	N1	C6	H8	179.4°	180.0°
N1	C2	C2A	H9	0.0°	89.8°
N1	C2	C2A	H10	120.0°	30.2°
N1	C2	C2A	H11	120.0°	150.2°
C3	C4	C4A	N	0.5°	0.0°
C3	C4	C4A	C5	172.7°	180.0°
C3	C4	C5	C6	0.8°	0.0°
C3	C4	C5	C5A	179.6°	180.0°
C3	C4	C4A	H12	179.6°	180.0°
C4	C3	O3	H15	3.1°	90.0°
OT	C	CA	N	158.5°	180.0°
OT	C	CA	CB	36.3°	60.0°
OT	C	CA	H1	82.5°	60.1°
C	CA	N	CB	120.9°	120.0°
C	CA	N	H1	118.9°	120.0°
C	CA	N	C4A	178.2°	120.0°
C	CA	CB	H1	119.0°	120.1°
C	CA	CB	OG	61.2°	55.0°
C	CA	CB	H2	58.9°	65.0°
C	CA	CB	H3	178.7°	175.0°
CA	C	OT	H7	179.8°	180.0°
N	CA	CB	H1	120.6°	119.9°
CA	N	C4A	C4	179.9°	180.0°
N	CA	CB	OG	59.2°	65.0°
N	CA	CB	H2	179.3°	175.0°
N	CA	CB	H3	60.9°	55.0°
CA	N	C4A	H12	0.1°	0.1°
C4A	N	CA	CB	57.3°	120.0°
N	C4A	C4	H12	180.0°	180.0°
N	C4A	C4	C5	172.3°	180.0°
C4A	N	CA	H1	63.0°	0.0°
N1	C6	C5	C4	0.1°	0.1°
N1	C6	C5	H8	180.0°	179.9°
N1	C6	C5	C5A	179.5°	180.0°
CA	CB	OG	H2	120.1°	119.9°
CA	CB	OG	H3	120.1°	120.0°
CA	CB	OG	ND	148.3°	180.0°
CA	CB	H2	H3	119.8°	120.0°
C4A	C4	C5	C6	172.1°	179.9°
C4A	C4	C5	C5A	7.5°	0.0°
C4	C5	C6	C5A	179.6°	179.9°
C4	C5	C5A	O4P	73.3°	180.0°
C4	C5	C6	H8	179.9°	180.0°
C5	C4	C4A	H12	7.7°	0.0°
C4	C5	C5A	H13	166.5°	60.0°
C4	C5	C5A	H14	46.9°	60.0°
C6	C5	C5A	O4P	107.1°	0.0°
C6	C5	C5A	H13	13.1°	120.0°
C6	C5	C5A	H14	132.7°	120.1°
C5	C5A	O4P	H13	120.2°	120.0°
C5	C5A	O4P	H14	120.2°	120.0°
C5	C5A	O4P	P	154.4°	180.0°
C5A	C5	C6	H8	0.5°	0.1°
C5	C5A	H13	H14	119.4°	120.0°
CB	OG	ND	CE	123.1°	180.0°
OG	CB	CA	H1	179.8°	175.0°
OG	CB	H2	H3	119.7°	120.0°
CB	OG	ND	H4	56.9°	0.1°
OG	ND	CE	H4	180.0°	179.9°
OG	ND	CE	NZ2	19.6°	180.0°
OG	ND	CE	OZ1	160.5°	0.0°
ND	OG	CB	H2	28.3°	60.0°
ND	OG	CB	H3	91.6°	60.0°
C5A	O4P	P	O2P	165.4°	55.0°
C5A	O4P	P	O1P	75.3°	65.0°
C5A	O4P	P	O3P	45.5°	175.0°
O4P	C5A	H13	H14	119.4°	120.0°
O4P	P	O2P	O1P	119.8°	120.0°
O4P	P	O2P	O3P	120.6°	120.0°
O4P	P	O1P	O3P	121.4°	120.0°
P	O4P	C5A	H13	85.4°	60.0°
P	O4P	C5A	H14	34.2°	60.0°
O4P	P	O1P	H16	119.1°	60.0°
O4P	P	O3P	H17	119.6°	180.0°
O2P	P	O1P	O3P	119.4°	120.0°
O2P	P	O1P	H16	0.0°	179.9°
O2P	P	O3P	H17	0.0°	60.0°
ND	CE	NZ2	OZ1	179.9°	180.0°
ND	CE	NZ2	H5	179.9°	0.1°
ND	CE	NZ2	H6	0.1°	180.0°
O1P	P	O3P	H17	119.3°	60.0°
O3P	P	O1P	H16	119.5°	60.0°
NZ2	CE	ND	H4	160.4°	0.1°
CE	NZ2	H5	H6	180.0°	179.9°
OZ1	CE	ND	H4	19.5°	180.0°
OZ1	CE	NZ2	H5	0.0°	180.0°
OZ1	CE	NZ2	H6	180.0°	0.1°
H1	CA	CB	H2	60.1°	55.1°
H1	CA	CB	H3	59.8°	64.9°
H9	C2A	H10	H11	120.0°	120.0°

Release date:	2015-07-29
Definition date:	2015-03-18
Last modified:	2015-07-24
Release status:	REL
Processing site:	PDBJ
Derived from:	3X44