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Summary Geometry Related PDB entries

SQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C2	doub	1.21Å	1.21Å
O2	C3	doub	1.21Å	1.22Å
N1	C1	sing	1.47Å	1.30Å
N1	C6	sing	1.47Å	1.46Å
N1	H1	sing	1.01Å	1.02Å
N2	C4	sing	1.47Å	1.34Å
N2	C5	sing	1.47Å	1.40Å
N2	H3	sing	1.01Å	1.02Å
C1	C2	sing	1.52Å	1.50Å
C1	C4	sing	1.54Å	1.39Å
C1	H2	sing	1.09Å	1.11Å
C2	C3	sing	1.50Å	1.48Å
C3	C4	sing	1.52Å	1.44Å
C4	H4	sing	1.09Å	1.12Å
C5	H10	sing	1.09Å	1.11Å
C5	H11	sing	1.09Å	1.11Å
C5	H12	sing	1.09Å	1.12Å
C6	C7	sing	1.53Å	1.52Å
C6	H5	sing	1.09Å	1.12Å
C6	H6	sing	1.09Å	1.11Å
C7	H7	sing	1.09Å	1.12Å
C7	H8	sing	1.09Å	1.11Å
C7	H9	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C2	C1	130.8°	136.1°
O1	C2	C3	142.4°	136.0°
O2	C3	C2	138.1°	135.9°
O2	C3	C4	132.0°	136.0°
C1	N1	C6	123.4°	106.8°
C1	N1	H1	107.2°	106.8°
N1	C1	C2	131.9°	113.7°
N1	C1	C4	137.2°	113.8°
N1	C1	H2	9.3°	113.0°
C6	N1	H1	107.3°	106.7°
N1	C6	C7	112.1°	109.6°
N1	C6	H5	111.2°	109.5°
N1	C6	H6	111.2°	109.5°
C4	N2	C5	135.2°	106.7°
C4	N2	H3	103.4°	106.7°
N2	C4	C1	135.8°	113.7°
N2	C4	C3	131.9°	113.8°
N2	C4	H4	7.0°	112.9°
C5	N2	H3	103.4°	106.7°
N2	C5	H10	135.3°	109.5°
N2	C5	H11	103.4°	109.5°
N2	C5	H12	103.4°	109.5°
C2	C1	C4	90.9°	86.6°
C2	C1	H2	141.1°	113.6°
C1	C2	C3	86.8°	87.9°
C4	C1	H2	127.9°	113.7°
C1	C4	C3	92.4°	86.6°
C1	C4	H4	128.8°	113.7°
C2	C3	C4	89.8°	88.0°
C3	C4	H4	138.8°	113.7°
H10	C5	H11	103.4°	109.4°
H10	C5	H12	103.4°	109.5°
H11	C5	H12	105.1°	109.5°
C7	C6	H5	111.2°	109.4°
C7	C6	H6	111.2°	109.5°
C6	C7	H7	112.2°	109.5°
C6	C7	H8	111.2°	109.5°
C6	C7	H9	111.2°	109.4°
H5	C6	H6	99.1°	109.4°
H7	C7	H8	111.3°	109.5°
H7	C7	H9	111.2°	109.5°
H8	C7	H9	99.1°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C2	C3	O2	2.3°	24.9°
O1	C2	C1	N1	0.2°	90.0°
O1	C2	C1	C3	179.7°	180.0°
O1	C2	C1	C4	179.9°	155.5°
O1	C2	C1	H2	0.1°	41.1°
O1	C2	C3	C4	180.0°	155.1°
O2	C3	C4	N2	2.0°	41.0°
O2	C3	C2	C1	178.1°	155.1°
O2	C3	C4	C1	178.3°	155.4°
O2	C3	C2	C4	177.7°	180.0°
O2	C3	C4	H4	0.6°	90.1°
C1	N1	C6	H1	125.2°	113.9°
N1	C1	C4	N2	0.1°	24.4°
N1	C1	C2	C4	179.9°	114.5°
N1	C1	C2	H2	0.3°	131.1°
N1	C1	C4	H2	0.2°	131.2°
N1	C1	C2	C3	179.5°	90.0°
N1	C1	C4	C3	179.5°	90.2°
N1	C1	C4	H4	1.4°	155.4°
C1	N1	C6	C7	75.1°	179.9°
C1	N1	C6	H5	50.2°	59.9°
C1	N1	C6	H6	159.7°	60.0°
C6	N1	C1	C2	0.2°	111.1°
C6	N1	C1	C4	179.9°	151.8°
C6	N1	C1	H2	178.8°	20.3°
N1	C6	C7	H5	125.2°	120.0°
N1	C6	C7	H6	125.3°	120.1°
N1	C6	H5	H6	117.1°	120.0°
N1	C6	C7	H7	180.0°	180.0°
N1	C6	C7	H8	54.7°	60.0°
N1	C6	C7	H9	54.8°	60.0°
H1	N1	C1	C2	125.0°	2.7°
H1	N1	C1	C4	54.9°	94.3°
H1	N1	C1	H2	56.0°	134.2°
H1	N1	C6	C7	50.1°	66.1°
H1	N1	C6	H5	175.4°	173.9°
H1	N1	C6	H6	75.1°	54.0°
C4	N2	C5	H3	125.3°	113.8°
N2	C4	C1	C2	180.0°	138.8°
N2	C4	C1	C3	179.6°	114.6°
N2	C4	C1	H4	1.3°	131.1°
N2	C4	C1	H2	0.1°	106.8°
N2	C4	C3	C2	179.9°	139.0°
N2	C4	C3	H4	1.5°	131.1°
C4	N2	C5	H10	180.0°	180.0°
C4	N2	C5	H11	54.7°	60.0°
C4	N2	C5	H12	54.7°	60.0°
C5	N2	C4	C1	143.9°	150.0°
C5	N2	C4	C3	36.6°	113.0°
C5	N2	C4	H4	135.3°	18.5°
N2	C5	H10	H11	125.3°	120.0°
N2	C5	H10	H12	125.3°	120.0°
N2	C5	H11	H12	108.1°	120.0°
H3	N2	C4	C1	18.6°	96.2°
H3	N2	C4	C3	161.9°	0.8°
H3	N2	C4	H4	10.0°	132.3°
H3	N2	C5	H10	54.8°	66.2°
H3	N2	C5	H11	70.6°	173.8°
H3	N2	C5	H12	180.0°	53.8°
C2	C1	C4	H2	179.8°	114.4°
C2	C1	C4	C3	0.4°	24.3°
C2	C1	C4	H4	178.6°	90.1°
C1	C4	C3	H4	178.9°	114.5°
H2	C1	C2	C3	179.8°	138.9°
H2	C1	C4	C3	179.7°	138.7°
H2	C1	C4	H4	1.2°	24.3°
C2	C3	C4	H4	178.4°	89.9°
H10	C5	H11	H12	108.1°	120.0°
C7	C6	H5	H6	117.1°	120.0°
C6	C7	H7	H8	125.3°	120.0°
C6	C7	H7	H9	125.2°	119.9°
C6	C7	H8	H9	117.1°	119.9°
H5	C6	C7	H7	54.7°	60.0°
H5	C6	C7	H8	179.9°	60.0°
H5	C6	C7	H9	70.5°	180.0°
H6	C6	C7	H7	54.8°	59.9°
H6	C6	C7	H8	70.6°	179.9°
H6	C6	C7	H9	180.0°	60.1°
H7	C7	H8	H9	117.1°	120.0°

246704

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