PK3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N6	C11	sing	1.37Å	1.35Å	Aromatic
N6	C7	sing	1.38Å	1.35Å	Aromatic
C11	N5	sing	1.38Å	1.36Å
C11	N4	doub	1.31Å	1.35Å	Aromatic
N5	C12	sing	1.46Å	1.46Å
N4	C6	sing	1.36Å	1.35Å	Aromatic
C6	C7	doub	1.41Å	1.39Å	Aromatic
C6	C5	sing	1.39Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.41Å	Aromatic
C8	C9	sing	1.51Å	1.55Å
C8	C3	doub	1.39Å	1.42Å	Aromatic
C9	C10	sing	1.53Å	1.55Å
C3	N2	sing	1.36Å	1.37Å
C3	C2	sing	1.42Å	1.41Å	Aromatic
N2	C4	doub	1.31Å	1.34Å
C4	N3	sing	1.37Å	1.28Å
C4	N1	sing	1.37Å	1.36Å
N1	C1	sing	1.35Å	1.34Å
C1	O1	doub	1.22Å	1.21Å
C1	C2	sing	1.47Å	1.51Å
C2	C5	doub	1.39Å	1.40Å	Aromatic
C10	O2	sing	1.43Å	1.44Å
N6	HN6	sing	0.97Å	1.00Å
N5	HN5	sing	0.97Å	1.00Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C12	H12B	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
N3	HN3	sing	0.97Å	1.00Å
N3	HN3A	sing	0.97Å	1.00Å
N1	HN1	sing	0.97Å	1.00Å
C5	H5	sing	1.08Å	1.08Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	N6	C7	108.2°	107.3°
N6	C11	N5	124.3°	125.0°
N6	C11	N4	108.2°	110.0°
C11	N6	HN6	125.9°	126.4°
N6	C7	C6	107.3°	106.0°
N6	C7	C8	130.5°	133.3°
C7	N6	HN6	125.9°	126.3°
N5	C11	N4	127.3°	125.0°
C11	N5	C12	119.3°	120.0°
C11	N5	HN5	106.3°	120.0°
C11	N4	C6	108.7°	109.5°
C12	N5	HN5	106.3°	120.0°
N5	C12	H12	109.5°	109.5°
N5	C12	H12A	109.4°	109.5°
N5	C12	H12B	109.5°	109.5°
N4	C6	C7	107.2°	107.1°
N4	C6	C5	130.6°	132.9°
C7	C6	C5	121.6°	120.0°
C6	C7	C8	122.2°	120.6°
C6	C5	C2	116.5°	119.5°
C6	C5	H5	121.7°	120.3°
C7	C8	C9	122.3°	120.1°
C7	C8	C3	116.6°	119.7°
C9	C8	C3	121.1°	120.1°
C8	C9	C10	122.4°	109.5°
C8	C9	H9	105.4°	109.5°
C8	C9	H9A	102.3°	109.5°
C8	C3	N2	123.0°	121.3°
C8	C3	C2	119.8°	119.7°
C9	C10	O2	108.3°	109.4°
C10	C9	H9	105.4°	109.4°
C10	C9	H9A	102.3°	109.5°
C9	C10	H10	109.9°	109.4°
C9	C10	H10A	110.2°	109.5°
N2	C3	C2	117.1°	119.1°
C3	N2	C4	125.6°	121.6°
C3	C2	C1	117.3°	118.0°
C3	C2	C5	122.9°	120.4°
N2	C4	N3	119.4°	118.5°
N2	C4	N1	119.2°	123.1°
N3	C4	N1	121.1°	118.4°
C4	N3	HN3	111.1°	120.0°
C4	N3	HN3A	124.4°	120.0°
C4	N1	C1	121.9°	120.6°
C4	N1	HN1	119.0°	119.7°
N1	C1	O1	123.2°	121.2°
N1	C1	C2	118.4°	117.6°
C1	N1	HN1	119.1°	119.7°
O1	C1	C2	118.3°	121.2°
C1	C2	C5	119.5°	121.5°
C2	C5	H5	121.7°	120.2°
O2	C10	H10	109.9°	109.5°
O2	C10	H10A	110.1°	109.5°
C10	O2	HO2	109.5°	114.0°
H12	C12	H12A	109.5°	109.5°
H12	C12	H12B	109.5°	109.4°
H12A	C12	H12B	109.5°	109.4°
H9	C9	H9A	120.3°	109.5°
HN3	N3	HN3A	124.5°	120.0°
H10	C10	H10A	108.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	N6	C7	HN6	180.0°	179.8°
N6	C11	N5	N4	173.4°	180.0°
N6	C11	N5	C12	5.0°	0.0°
N6	C11	N4	C6	5.8°	0.0°
C11	N6	C7	C6	2.2°	0.0°
C11	N6	C7	C8	177.7°	180.0°
N6	C11	N5	HN5	124.9°	179.9°
C7	N6	C11	N5	179.4°	180.0°
C7	N6	C11	N4	4.9°	0.0°
N6	C7	C6	N4	1.3°	0.0°
N6	C7	C6	C8	180.0°	179.9°
N6	C7	C6	C5	173.7°	180.0°
N6	C7	C8	C9	3.6°	0.1°
N6	C7	C8	C3	176.9°	179.9°
C11	N5	C12	HN5	120.0°	179.9°
N5	C11	N4	C6	179.9°	180.0°
N5	C11	N6	HN6	0.5°	0.2°
C11	N5	C12	H12	13.9°	180.0°
C11	N5	C12	H12A	133.9°	60.0°
C11	N5	C12	H12B	106.1°	60.0°
N4	C11	N5	C12	168.5°	179.9°
C11	N4	C6	C7	4.4°	0.0°
C11	N4	C6	C5	175.8°	180.0°
N4	C11	N6	HN6	175.1°	179.7°
N4	C11	N5	HN5	48.5°	0.0°
N5	C12	H12	H12A	120.0°	120.0°
N5	C12	H12	H12B	120.0°	120.0°
N5	C12	H12A	H12B	120.0°	120.0°
N4	C6	C7	C5	172.4°	180.0°
N4	C6	C7	C8	178.7°	180.0°
N4	C6	C5	C2	177.6°	180.0°
N4	C6	C5	H5	2.4°	0.0°
C6	C7	C8	C9	176.4°	180.0°
C6	C7	C8	C3	3.2°	0.0°
C7	C6	C5	C2	7.2°	0.0°
C6	C7	N6	HN6	177.8°	179.7°
C7	C6	C5	H5	172.8°	180.0°
C5	C6	C7	C8	6.3°	0.0°
C6	C5	C2	C3	5.5°	0.0°
C6	C5	C2	C1	178.7°	179.9°
C6	C5	C2	H5	180.0°	180.0°
C7	C8	C9	C3	179.5°	180.0°
C7	C8	C9	C10	80.1°	90.0°
C7	C8	C3	N2	175.6°	180.0°
C7	C8	C3	C2	1.4°	0.0°
C8	C7	N6	HN6	2.3°	0.2°
C7	C8	C9	H9	159.9°	150.0°
C7	C8	C9	H9A	33.3°	30.0°
C8	C9	C10	H9	120.0°	120.0°
C8	C9	C10	H9A	113.4°	120.0°
C9	C8	C3	N2	4.9°	0.0°
C9	C8	C3	C2	178.2°	180.0°
C8	C9	C10	O2	32.0°	180.0°
C8	C9	H9	H9A	114.7°	120.0°
C8	C9	C10	H10	88.0°	60.0°
C8	C9	C10	H10A	152.5°	59.9°
C3	C8	C9	C10	99.4°	90.0°
C8	C3	N2	C2	177.0°	180.0°
C8	C3	N2	C4	174.7°	180.0°
C8	C3	C2	C1	176.1°	180.0°
C8	C3	C2	C5	2.7°	0.0°
C3	C8	C9	H9	20.6°	30.0°
C3	C8	C9	H9A	147.2°	150.0°
C9	C10	O2	H10	120.0°	119.9°
C9	C10	O2	H10A	120.5°	120.0°
C10	C9	H9	H9A	114.6°	120.0°
C9	C10	H10	H10A	120.5°	120.0°
C9	C10	O2	HO2	113.4°	180.0°
C3	N2	C4	N3	179.7°	180.0°
C3	N2	C4	N1	5.7°	0.0°
N2	C3	C2	C1	1.0°	0.0°
N2	C3	C2	C5	174.4°	180.0°
C2	C3	N2	C4	2.3°	0.0°
C3	C2	C1	N1	3.2°	0.1°
C3	C2	C1	O1	179.9°	180.0°
C3	C2	C1	C5	173.7°	179.9°
C3	C2	C5	H5	174.6°	180.0°
N2	C4	N3	N1	174.0°	180.0°
N2	C4	N1	C1	7.9°	0.0°
N2	C4	N3	HN3	180.0°	0.0°
N2	C4	N3	HN3A	0.0°	180.0°
N2	C4	N1	HN1	172.1°	180.0°
N3	C4	N1	C1	178.2°	180.0°
C4	N3	HN3	HN3A	180.0°	180.0°
N3	C4	N1	HN1	1.8°	0.0°
C4	N1	C1	HN1	180.0°	180.0°
C4	N1	C1	O1	176.6°	180.0°
C4	N1	C1	C2	6.6°	0.0°
N1	C4	N3	HN3	6.0°	180.0°
N1	C4	N3	HN3A	173.9°	0.0°
N1	C1	O1	C2	176.7°	179.9°
N1	C1	C2	C5	176.8°	180.0°
O1	C1	C2	C5	6.3°	0.1°
O1	C1	N1	HN1	3.4°	0.0°
C2	C1	N1	HN1	173.3°	179.9°
C1	C2	C5	H5	1.3°	0.1°
O2	C10	C9	H9	152.0°	60.0°
O2	C10	C9	H9A	81.4°	60.0°
O2	C10	H10	H10A	120.5°	120.1°
HN5	N5	C12	H12	106.1°	0.1°
HN5	N5	C12	H12A	13.9°	120.1°
HN5	N5	C12	H12B	133.9°	119.9°
H12	C12	H12A	H12B	120.0°	120.0°
H9	C9	C10	H10	32.0°	180.0°
H9	C9	C10	H10A	87.5°	60.1°
H9A	C9	C10	H10	158.6°	60.0°
H9A	C9	C10	H10A	39.1°	179.9°
H10	C10	O2	HO2	126.7°	60.1°
H10A	C10	O2	HO2	7.2°	60.0°

Definition date:	2008-10-02
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	3EOU