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Summary Geometry Related PDB entries

P9E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C7	doub	1.71Å	1.71Å
C7	O1	sing	1.34Å	1.37Å
C7	N1	sing	1.35Å	1.31Å
O1	C4	sing	1.36Å	1.38Å
N1	C3	sing	1.39Å	1.41Å
C4	C3	doub	1.40Å	1.38Å	Aromatic
C4	C5	sing	1.39Å	1.38Å	Aromatic
C3	C2	sing	1.39Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
C2	C1	doub	1.38Å	1.39Å	Aromatic
C6	C1	sing	1.38Å	1.40Å	Aromatic
N2	S2	sing	1.66Å	1.62Å
C1	S2	sing	1.76Å	1.76Å
O2	S2	doub	1.42Å	1.44Å
S2	O3	doub	1.42Å	1.43Å
C2	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
N1	H4	sing	0.97Å	1.00Å
N2	H5	sing	0.97Å	1.00Å
N2	H6	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S1	C7	O1	117.1°	125.3°
S1	C7	N1	129.2°	125.3°
O1	C7	N1	113.7°	109.4°
C7	O1	C4	104.9°	109.2°
C7	N1	C3	105.6°	107.5°
C7	N1	H4	127.2°	126.2°
O1	C4	C3	108.0°	107.2°
O1	C4	C5	127.8°	133.0°
N1	C3	C4	107.8°	106.7°
N1	C3	C2	132.2°	133.4°
C3	N1	H4	127.2°	126.3°
C3	C4	C5	124.2°	119.8°
C4	C3	C2	120.0°	120.0°
C4	C5	C6	115.4°	119.9°
C4	C5	H2	122.3°	120.1°
C3	C2	C1	117.0°	119.9°
C3	C2	H1	121.5°	120.0°
C5	C6	C1	121.7°	120.3°
C6	C5	H2	122.3°	120.0°
C5	C6	H3	119.2°	119.9°
C2	C1	C6	121.7°	120.1°
C2	C1	S2	119.6°	119.9°
C1	C2	H1	121.5°	120.1°
C6	C1	S2	118.6°	119.9°
C1	C6	H3	119.2°	119.8°
N2	S2	C1	110.7°	107.2°
N2	S2	O2	107.4°	106.4°
N2	S2	O3	108.6°	106.4°
S2	N2	H5	109.5°	120.0°
S2	N2	H6	109.5°	120.0°
C1	S2	O2	105.9°	106.4°
C1	S2	O3	106.7°	106.4°
O2	S2	O3	117.5°	123.2°
H5	N2	H6	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C7	O1	N1	179.3°	180.0°
S1	C7	O1	C4	178.9°	180.0°
S1	C7	N1	C3	178.7°	180.0°
S1	C7	N1	H4	1.3°	0.0°
O1	C7	N1	C3	0.5°	0.0°
C7	O1	C4	C3	0.0°	0.0°
C7	O1	C4	C5	179.6°	180.0°
O1	C7	N1	H4	179.5°	180.0°
N1	C7	O1	C4	0.4°	0.0°
C7	N1	C3	H4	180.0°	180.0°
C7	N1	C3	C4	0.5°	0.0°
C7	N1	C3	C2	179.1°	180.0°
O1	C4	C3	N1	0.3°	0.0°
O1	C4	C3	C5	179.7°	180.0°
O1	C4	C3	C2	179.4°	180.0°
O1	C4	C5	C6	179.1°	179.7°
O1	C4	C5	H2	0.9°	0.0°
N1	C3	C4	C2	179.7°	180.0°
N1	C3	C4	C5	180.0°	180.0°
N1	C3	C2	C1	179.4°	180.0°
N1	C3	C2	H1	0.6°	0.0°
C3	C4	C5	C6	0.5°	0.3°
C4	C3	C2	C1	0.2°	0.0°
C4	C3	C2	H1	179.8°	180.0°
C3	C4	C5	H2	179.5°	180.0°
C4	C3	N1	H4	179.5°	180.0°
C5	C4	C3	C2	0.3°	0.0°
C4	C5	C6	H2	180.0°	179.7°
C4	C5	C6	C1	0.2°	0.6°
C4	C5	C6	H3	179.8°	180.0°
C3	C2	C1	H1	180.0°	180.0°
C3	C2	C1	C6	0.5°	0.3°
C3	C2	C1	S2	178.6°	179.9°
C2	C3	N1	H4	0.9°	0.0°
C5	C6	C1	C2	0.3°	0.6°
C5	C6	C1	H3	180.0°	179.4°
C5	C6	C1	S2	178.8°	179.7°
C2	C1	C6	S2	179.1°	179.7°
C2	C1	S2	N2	45.5°	90.0°
C2	C1	S2	O2	161.6°	156.5°
C2	C1	S2	O3	72.5°	23.5°
C2	C1	C6	H3	179.7°	180.0°
C6	C1	S2	N2	135.4°	90.3°
C6	C1	S2	O2	19.3°	23.2°
C6	C1	S2	O3	106.6°	156.2°
C6	C1	C2	H1	179.5°	179.7°
C1	C6	C5	H2	179.8°	179.7°
N2	S2	C1	O2	116.1°	113.5°
N2	S2	C1	O3	118.0°	113.5°
N2	S2	O2	O3	122.6°	122.9°
S2	N2	H5	H6	120.0°	180.0°
C1	S2	O2	O3	119.0°	123.0°
S2	C1	C2	H1	1.4°	0.1°
S2	C1	C6	H3	1.2°	0.3°
C1	S2	N2	H5	180.0°	0.0°
C1	S2	N2	H6	60.0°	180.0°
O2	S2	N2	H5	64.9°	113.6°
O2	S2	N2	H6	55.1°	66.5°
O3	S2	N2	H5	63.1°	113.5°
O3	S2	N2	H6	176.9°	66.5°
H2	C5	C6	H3	0.2°	0.3°

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