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Summary Geometry Related PDB entries

SDA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	N13	sing	1.66Å	1.49Å
S1	O12	doub	1.42Å	1.46Å
S1	O11	doub	1.42Å	1.46Å
S1	C2	sing	1.76Å	1.78Å
N13	H131	sing	0.97Å	1.00Å
N13	H132	sing	0.97Å	1.00Å
C2	C7	sing	1.38Å	1.40Å	Aromatic
C2	C3	doub	1.38Å	1.41Å	Aromatic
C7	C6	doub	1.38Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C6	CL8	sing	1.74Å	1.75Å
C6	C5	sing	1.39Å	1.40Å	Aromatic
C5	N10	sing	1.40Å	1.41Å
C5	C4	doub	1.39Å	1.38Å	Aromatic
N10	H101	sing	0.97Å	1.00Å
N10	H102	sing	0.97Å	1.00Å
C4	CL9	sing	1.74Å	1.72Å
C4	C3	sing	1.38Å	1.40Å	Aromatic
C3	H3	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N13	S1	O12	110.5°	105.8°
N13	S1	O11	111.3°	105.7°
N13	S1	C2	106.0°	107.4°
S1	N13	H131	109.4°	120.0°
S1	N13	H132	109.5°	120.0°
O12	S1	O11	116.3°	125.4°
O12	S1	C2	103.8°	105.8°
O11	S1	C2	108.2°	105.8°
S1	C2	C7	123.6°	119.9°
S1	C2	C3	118.2°	119.9°
H131	N13	H132	109.5°	120.0°
C7	C2	C3	118.2°	120.1°
C2	C7	C6	121.8°	120.1°
C2	C7	H7	119.1°	119.9°
C2	C3	C4	119.4°	120.1°
C2	C3	H3	120.3°	119.9°
C6	C7	H7	119.1°	119.9°
C7	C6	CL8	125.4°	120.0°
C7	C6	C5	119.6°	119.9°
CL8	C6	C5	115.0°	120.0°
C6	C5	N10	119.7°	120.1°
C6	C5	C4	119.2°	119.8°
N10	C5	C4	121.1°	120.1°
C5	N10	H101	109.5°	120.0°
C5	N10	H102	109.5°	120.0°
C5	C4	CL9	117.5°	120.0°
C5	C4	C3	121.8°	120.0°
H101	N10	H102	109.5°	120.0°
CL9	C4	C3	120.7°	120.0°
C4	C3	H3	120.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N13	S1	O12	O11	128.1°	123.1°
N13	S1	O12	C2	113.2°	113.7°
N13	S1	O11	C2	116.0°	113.7°
S1	N13	H131	H132	120.0°	179.9°
N13	S1	C2	C7	54.0°	90.0°
N13	S1	C2	C3	125.9°	90.0°
O12	S1	O11	C2	116.3°	123.2°
O12	S1	N13	H131	24.0°	112.5°
O12	S1	N13	H132	144.0°	67.4°
O12	S1	C2	C7	62.4°	157.4°
O12	S1	C2	C3	117.7°	22.6°
O11	S1	N13	H131	154.8°	112.7°
O11	S1	N13	H132	85.2°	67.4°
O11	S1	C2	C7	173.4°	22.5°
O11	S1	C2	C3	6.5°	157.4°
C2	S1	N13	H131	87.8°	0.1°
C2	S1	N13	H132	32.2°	180.0°
S1	C2	C7	C3	179.9°	179.9°
S1	C2	C7	C6	179.9°	179.8°
S1	C2	C7	H7	0.1°	0.0°
S1	C2	C3	C4	179.9°	180.0°
S1	C2	C3	H3	0.1°	0.1°
C2	C7	C6	H7	180.0°	179.7°
C2	C7	C6	CL8	179.7°	180.0°
C2	C7	C6	C5	0.0°	0.6°
C7	C2	C3	C4	0.2°	0.0°
C7	C2	C3	H3	179.9°	180.0°
C3	C2	C7	C6	0.1°	0.3°
C3	C2	C7	H7	179.9°	179.9°
C2	C3	C4	C5	0.0°	0.0°
C2	C3	C4	CL9	179.9°	180.0°
C2	C3	C4	H3	180.0°	180.0°
C7	C6	CL8	C5	179.7°	179.5°
C7	C6	C5	N10	179.7°	179.7°
C7	C6	C5	C4	0.2°	0.5°
H7	C7	C6	CL8	0.3°	0.2°
H7	C7	C6	C5	180.0°	179.7°
CL8	C6	C5	N10	0.6°	0.2°
CL8	C6	C5	C4	179.9°	180.0°
C6	C5	N10	C4	179.5°	179.8°
C6	C5	N10	H101	22.8°	179.8°
C6	C5	N10	H102	97.2°	0.5°
C6	C5	C4	CL9	179.7°	179.7°
C6	C5	C4	C3	0.1°	0.3°
C5	N10	H101	H102	120.0°	179.7°
N10	C5	C4	CL9	0.2°	0.0°
N10	C5	C4	C3	179.7°	180.0°
C4	C5	N10	H101	156.7°	0.0°
C4	C5	N10	H102	83.3°	179.7°
C5	C4	CL9	C3	179.8°	180.0°
C5	C4	C3	H3	180.0°	180.0°
CL9	C4	C3	H3	0.2°	0.0°

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