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Summary Geometry Related PDB entries

DA4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	S2	sing	1.66Å	1.65Å
S2	O3	doub	1.42Å	1.46Å
S2	O4	doub	1.42Å	1.43Å
S2	C5	sing	1.76Å	1.78Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
C5	C10	sing	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.40Å	1.40Å	Aromatic
C7	C8	doub	1.39Å	1.40Å	Aromatic
C7	C11	sing	1.43Å	1.45Å
C8	C9	sing	1.38Å	1.40Å	Aromatic
C9	C10	doub	1.38Å	1.40Å	Aromatic
C11	C12	trip	1.17Å	1.22Å
N1	HN1	sing	0.97Å	1.00Å
N1	HN1A	sing	0.97Å	1.00Å
C6	H6	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C12	H12	sing	1.05Å	1.06Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	S2	O3	107.7°	106.4°
N1	S2	O4	110.1°	106.4°
N1	S2	C5	106.6°	107.2°
S2	N1	HN1	109.5°	120.0°
S2	N1	HN1A	109.5°	120.0°
O3	S2	O4	115.9°	123.2°
O3	S2	C5	108.0°	106.4°
O4	S2	C5	108.2°	106.4°
S2	C5	C6	121.7°	119.9°
S2	C5	C10	115.4°	119.9°
C6	C5	C10	122.9°	120.1°
C5	C6	C7	118.8°	119.8°
C5	C6	H6	120.6°	120.1°
C5	C10	C9	118.1°	120.3°
C5	C10	H10	121.0°	119.9°
C6	C7	C8	119.2°	119.8°
C6	C7	C11	123.3°	120.1°
C7	C6	H6	120.6°	120.1°
C8	C7	C11	117.5°	120.1°
C7	C8	C9	121.2°	119.9°
C7	C8	H8	119.4°	120.1°
C7	C11	C12	158.1°	179.9°
C8	C9	C10	119.9°	120.1°
C9	C8	H8	119.4°	120.1°
C8	C9	H9	120.1°	119.9°
C10	C9	H9	120.0°	120.0°
C9	C10	H10	121.0°	119.8°
C11	C12	H12	180.0°	179.9°
HN1	N1	HN1A	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	S2	O3	O4	123.7°	123.0°
N1	S2	O3	C5	114.8°	114.1°
N1	S2	O4	C5	116.1°	114.1°
N1	S2	C5	C6	124.2°	89.9°
N1	S2	C5	C10	55.2°	90.2°
S2	N1	HN1	HN1A	120.0°	179.6°
O3	S2	O4	C5	121.4°	122.9°
O3	S2	C5	C6	120.3°	23.6°
O3	S2	C5	C10	60.2°	156.2°
O3	S2	N1	HN1	180.0°	113.6°
O3	S2	N1	HN1A	60.0°	66.8°
O4	S2	C5	C6	5.9°	156.5°
O4	S2	C5	C10	173.6°	23.3°
O4	S2	N1	HN1	52.8°	113.5°
O4	S2	N1	HN1A	172.8°	66.1°
S2	C5	C6	C10	179.4°	179.8°
S2	C5	C6	C7	179.6°	180.0°
S2	C5	C10	C9	179.2°	179.8°
C5	S2	N1	HN1	64.3°	0.0°
C5	S2	N1	HN1A	55.7°	179.7°
S2	C5	C6	H6	0.4°	0.0°
S2	C5	C10	H10	0.8°	0.1°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	0.6°	0.1°
C5	C6	C7	C11	179.8°	180.0°
C6	C5	C10	C9	1.4°	0.4°
C6	C5	C10	H10	178.6°	179.7°
C10	C5	C6	C7	1.0°	0.2°
C5	C10	C9	C8	1.4°	0.4°
C5	C10	C9	H10	180.0°	179.8°
C10	C5	C6	H6	179.0°	179.8°
C5	C10	C9	H9	178.6°	179.8°
C6	C7	C8	C11	179.6°	180.0°
C6	C7	C8	C9	0.7°	0.0°
C6	C7	C11	C12	176.4°	120.3°
C6	C7	C8	H8	179.4°	180.0°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	1.1°	0.2°
C8	C7	C11	C12	3.2°	59.6°
C8	C7	C6	H6	179.4°	180.0°
C7	C8	C9	H9	178.9°	180.0°
C11	C7	C8	C9	179.7°	180.0°
C11	C7	C6	H6	0.2°	0.0°
C11	C7	C8	H8	0.3°	0.1°
C7	C11	C12	H12	9.4°	167.6°
C8	C9	C10	H9	180.0°	179.8°
C8	C9	C10	H10	178.6°	179.7°
C10	C9	C8	H8	178.9°	179.7°
H8	C8	C9	H9	1.0°	0.0°
H9	C9	C10	H10	1.4°	0.0°

220113

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