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Summary Geometry Related PDB entries

DS7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.52Å
C7	N	sing	1.47Å	1.46Å
C1	N	sing	1.36Å	1.40Å	Aromatic
C1	C2	doub	1.34Å	1.41Å	Aromatic
N	C5	sing	1.35Å	1.40Å	Aromatic
C2	C3	sing	1.47Å	1.43Å	Aromatic
C5	C3	doub	1.38Å	1.43Å	Aromatic
C5	C6	sing	1.51Å	1.52Å
C3	C4	sing	1.47Å	1.56Å
O1	C4	doub	1.22Å	1.24Å
C4	O	sing	1.35Å	1.23Å
C7	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C2	H3	sing	1.08Å	1.08Å
O	H4	sing	0.97Å	0.95Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	N	122.6°	125.5°
C	C1	C2	128.7°	125.5°
C1	C	H	109.5°	109.5°
C1	C	H2	109.5°	109.5°
C1	C	H1	109.5°	109.5°
C7	N	C1	124.9°	124.8°
C7	N	C5	127.6°	124.8°
N	C7	H9	109.5°	109.5°
N	C7	H10	109.4°	109.4°
N	C7	H8	109.5°	109.4°
N	C1	C2	108.7°	109.1°
C1	N	C5	107.5°	110.3°
C1	C2	C3	108.8°	106.4°
C1	C2	H3	125.6°	126.8°
N	C5	C3	109.7°	108.2°
N	C5	C6	119.5°	125.9°
C2	C3	C5	105.4°	106.0°
C2	C3	C4	123.2°	127.0°
C3	C2	H3	125.6°	126.8°
C3	C5	C6	130.8°	125.9°
C5	C3	C4	131.4°	127.0°
C5	C6	H5	109.5°	109.4°
C5	C6	H6	109.5°	109.5°
C5	C6	H7	109.5°	109.5°
C3	C4	O1	121.3°	120.0°
C3	C4	O	124.5°	120.0°
O1	C4	O	114.0°	120.0°
C4	O	H4	109.5°	117.0°
H9	C7	H10	109.5°	109.5°
H9	C7	H8	109.5°	109.5°
H10	C7	H8	109.5°	109.5°
H5	C6	H6	109.5°	109.5°
H5	C6	H7	109.5°	109.5°
H6	C6	H7	109.5°	109.5°
H	C	H2	109.5°	109.5°
H	C	H1	109.4°	109.5°
H2	C	H1	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	N	C7	0.6°	0.4°
C	C1	N	C2	179.9°	179.5°
C	C1	N	C5	179.3°	180.0°
C	C1	C2	C3	179.2°	179.8°
C	C1	C2	H3	0.8°	0.3°
C1	C	H	H2	120.0°	120.0°
C1	C	H	H1	120.0°	120.0°
C1	C	H2	H1	120.0°	120.0°
C7	N	C1	C5	178.7°	179.6°
C7	N	C1	C2	179.5°	179.9°
C7	N	C5	C3	179.0°	180.0°
C7	N	C5	C6	1.7°	0.2°
N	C7	H9	H10	120.0°	120.0°
N	C7	H9	H8	120.0°	119.9°
N	C7	H10	H8	120.0°	120.0°
N	C1	C2	C3	1.0°	0.3°
C1	N	C5	C3	0.3°	0.4°
C1	N	C5	C6	179.6°	179.8°
C1	N	C7	H9	180.0°	89.9°
C1	N	C7	H10	60.0°	150.1°
C1	N	C7	H8	60.0°	30.1°
N	C1	C2	H3	179.0°	179.8°
N	C1	C	H	90.1°	90.0°
N	C1	C	H2	149.9°	150.0°
N	C1	C	H1	29.9°	30.0°
C2	C1	N	C5	0.8°	0.4°
C1	C2	C3	H3	180.0°	179.9°
C1	C2	C3	C5	0.7°	0.0°
C1	C2	C3	C4	178.3°	180.0°
C2	C1	C	H	90.1°	90.5°
C2	C1	C	H2	29.9°	29.5°
C2	C1	C	H1	149.9°	149.5°
N	C5	C3	C2	0.2°	0.2°
N	C5	C3	C6	179.2°	179.8°
N	C5	C3	C4	177.5°	179.7°
C5	N	C7	H9	1.5°	90.5°
C5	N	C7	H10	118.5°	29.5°
C5	N	C7	H8	121.5°	149.5°
N	C5	C6	H5	89.7°	90.3°
N	C5	C6	H6	150.3°	29.8°
N	C5	C6	H7	30.3°	149.8°
C2	C3	C5	C4	177.2°	179.9°
C2	C3	C5	C6	178.9°	180.0°
C2	C3	C4	O1	14.9°	180.0°
C2	C3	C4	O	160.6°	0.1°
C5	C3	C4	O1	168.3°	0.1°
C5	C3	C4	O	16.2°	180.0°
C3	C5	C6	H5	89.5°	90.0°
C3	C5	C6	H6	30.6°	150.0°
C3	C5	C6	H7	150.5°	30.0°
C5	C3	C2	H3	179.3°	180.0°
C6	C5	C3	C4	1.7°	0.0°
C5	C6	H5	H6	120.0°	120.0°
C5	C6	H5	H7	120.0°	120.0°
C5	C6	H6	H7	120.0°	120.0°
C3	C4	O1	O	176.0°	179.9°
C4	C3	C2	H3	1.7°	0.1°
C3	C4	O	H4	175.8°	179.9°
O1	C4	O	H4	0.0°	0.0°
H9	C7	H10	H8	120.0°	120.1°
H5	C6	H6	H7	120.0°	120.0°
H	C	H2	H1	120.0°	120.0°

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