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Summary Geometry Related PDB entries

QZ2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	sing	1.46Å	1.45Å
C2	N1	sing	1.35Å	1.34Å	Aromatic
C2	C3	doub	1.36Å	1.36Å	Aromatic
N1	N2	sing	1.40Å	1.34Å	Aromatic
N4	N3	sing	1.28Å	1.35Å	Aromatic
N4	C5	doub	1.32Å	1.35Å	Aromatic
C3	C5	sing	1.49Å	1.45Å
C3	C4	sing	1.41Å	1.40Å	Aromatic
N3	C7	sing	1.37Å	1.35Å	Aromatic
N2	C4	doub	1.31Å	1.33Å	Aromatic
C5	C6	sing	1.41Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.47Å	1.45Å
O1	C8	doub	1.22Å	1.23Å
C8	O2	sing	1.35Å	1.22Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.08Å	1.08Å
O2	H5	sing	0.97Å	0.95Å
N3	H6	sing	0.97Å	1.00Å
C4	H7	sing	1.08Å	1.08Å
C6	H8	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	C2	127.7°	125.9°
C1	N1	N2	120.7°	125.9°
N1	C1	H1	109.5°	109.5°
N1	C1	H2	109.5°	109.4°
N1	C1	H3	109.5°	109.5°
N1	C2	C3	107.2°	107.6°
C2	N1	N2	111.5°	108.2°
N1	C2	H4	126.4°	126.2°
C2	C3	C5	127.3°	126.2°
C2	C3	C4	105.4°	107.6°
C3	C2	H4	126.4°	126.2°
N1	N2	C4	106.0°	108.5°
N3	N4	C5	111.3°	110.8°
N4	N3	C7	106.1°	109.8°
N4	N3	H6	127.0°	125.1°
N4	C5	C3	121.4°	126.2°
N4	C5	C6	106.8°	107.6°
C5	C3	C4	127.2°	126.2°
C3	C5	C6	131.8°	126.2°
C3	C4	N2	109.9°	108.1°
C3	C4	H7	125.0°	125.9°
N3	C7	C6	110.4°	106.4°
N3	C7	C8	119.7°	126.8°
C7	N3	H6	127.0°	125.1°
N2	C4	H7	125.0°	126.0°
C5	C6	C7	105.5°	105.3°
C5	C6	H8	127.2°	127.3°
C6	C7	C8	130.0°	126.8°
C7	C6	H8	127.3°	127.4°
C7	C8	O1	117.5°	120.0°
C7	C8	O2	116.9°	120.0°
O1	C8	O2	125.6°	120.0°
C8	O2	H5	109.5°	117.0°
H1	C1	H2	109.4°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	C2	N2	178.2°	179.7°
C1	N1	C2	C3	180.0°	180.0°
C1	N1	N2	C4	180.0°	179.9°
N1	C1	H1	H2	120.0°	119.9°
N1	C1	H1	H3	120.0°	120.0°
N1	C1	H2	H3	120.0°	120.0°
C1	N1	C2	H4	0.1°	0.1°
N1	C2	C3	H4	180.0°	179.9°
N1	C2	C3	C5	176.7°	180.0°
N1	C2	C3	C4	1.1°	0.2°
C2	N1	N2	C4	1.7°	0.2°
C2	N1	C1	H1	178.1°	89.7°
C2	N1	C1	H2	62.0°	30.3°
C2	N1	C1	H3	58.0°	150.3°
C3	C2	N1	N2	1.8°	0.3°
C2	C3	C5	N4	8.9°	0.1°
C2	C3	C5	C4	177.3°	179.7°
C2	C3	C4	N2	0.1°	0.1°
C2	C3	C5	C6	168.2°	180.0°
C2	C3	C4	H7	179.9°	179.9°
N1	N2	C4	C3	0.9°	0.1°
N2	N1	C1	H1	0.0°	90.0°
N2	N1	C1	H2	120.0°	150.0°
N2	N1	C1	H3	120.0°	30.0°
N2	N1	C2	H4	178.3°	179.8°
N1	N2	C4	H7	179.1°	180.0°
N3	N4	C5	C3	178.4°	180.0°
N4	N3	C7	H6	180.0°	179.6°
N3	N4	C5	C6	0.6°	0.1°
N4	N3	C7	C6	0.0°	0.0°
N4	N3	C7	C8	179.6°	179.7°
N4	C5	C3	C6	177.1°	179.9°
N4	C5	C3	C4	173.8°	179.8°
C5	N4	N3	C7	0.4°	0.1°
N4	C5	C6	C7	0.6°	0.0°
C5	N4	N3	H6	179.6°	179.7°
N4	C5	C6	H8	179.5°	180.0°
C5	C3	C4	N2	177.7°	179.9°
C3	C5	C6	C7	178.0°	180.0°
C5	C3	C2	H4	3.3°	0.1°
C5	C3	C4	H7	2.3°	0.1°
C3	C5	C6	H8	2.0°	0.0°
C3	C4	N2	H7	180.0°	179.9°
C4	C3	C5	C6	9.1°	0.3°
C4	C3	C2	H4	178.9°	179.9°
N3	C7	C6	C5	0.3°	0.0°
N3	C7	C6	C8	179.5°	179.8°
N3	C7	C8	O1	12.3°	180.0°
N3	C7	C8	O2	166.4°	0.0°
N3	C7	C6	H8	179.7°	180.0°
C5	C6	C7	H8	180.0°	180.0°
C5	C6	C7	C8	179.2°	179.8°
C6	C7	C8	O1	167.2°	0.3°
C6	C7	C8	O2	14.2°	179.7°
C6	C7	N3	H6	180.0°	179.7°
C7	C8	O1	O2	178.5°	180.0°
C7	C8	O2	H5	178.5°	180.0°
C8	C7	N3	H6	0.4°	0.1°
C8	C7	C6	H8	0.8°	0.3°
O1	C8	O2	H5	0.0°	0.0°
H1	C1	H2	H3	120.0°	120.0°

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