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Summary Geometry Related PDB entries

S0E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F14	C4	sing	1.40Å	1.36Å
C4	F12	sing	1.40Å	1.34Å
C4	F13	sing	1.40Å	1.36Å
C4	C7	sing	1.51Å	1.48Å
C8	C7	doub	1.38Å	1.39Å	Aromatic
C8	C5	sing	1.39Å	1.38Å	Aromatic
C7	C10	sing	1.39Å	1.37Å	Aromatic
S3	C5	sing	1.76Å	1.74Å	Aromatic
S3	C1	sing	1.76Å	1.72Å	Aromatic
C5	C6	doub	1.40Å	1.39Å	Aromatic
C10	C9	doub	1.37Å	1.37Å	Aromatic
C6	C9	sing	1.41Å	1.39Å	Aromatic
C6	N2	sing	1.35Å	1.37Å	Aromatic
C1	N11	sing	1.38Å	1.34Å
C1	N2	doub	1.29Å	1.32Å	Aromatic
C10	H1	sing	1.08Å	1.08Å
C9	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
N11	H4	sing	0.97Å	1.00Å
N11	H5	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F14	C4	F12	109.0°	109.4°
F14	C4	F13	104.0°	109.5°
F14	C4	C7	112.7°	109.5°
F12	C4	F13	105.8°	109.5°
F12	C4	C7	113.9°	109.5°
F13	C4	C7	110.7°	109.5°
C4	C7	C8	119.2°	120.0°
C4	C7	C10	117.3°	120.0°
C7	C8	C5	115.2°	120.2°
C8	C7	C10	123.5°	120.0°
C7	C8	H3	122.4°	119.9°
C8	C5	S3	129.5°	131.1°
C8	C5	C6	121.6°	120.5°
C5	C8	H3	122.4°	119.9°
C7	C10	C9	121.5°	120.6°
C7	C10	H1	119.3°	119.7°
C5	S3	C1	91.2°	90.4°
S3	C5	C6	108.9°	108.4°
S3	C1	N11	120.6°	124.8°
S3	C1	N2	112.2°	110.4°
C5	C6	C9	121.9°	118.3°
C5	C6	N2	113.6°	112.9°
C10	C9	C6	116.3°	120.4°
C9	C10	H1	119.3°	119.7°
C10	C9	H2	121.9°	119.8°
C9	C6	N2	124.5°	128.8°
C6	C9	H2	121.9°	119.8°
C6	N2	C1	114.1°	117.9°
N11	C1	N2	127.2°	124.8°
C1	N11	H4	109.5°	120.0°
C1	N11	H5	109.4°	120.0°
H4	N11	H5	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F14	C4	F12	F13	111.4°	120.0°
F14	C4	F12	C7	126.8°	120.0°
F14	C4	F13	C7	121.3°	120.0°
F14	C4	C7	C8	8.9°	30.0°
F14	C4	C7	C10	171.6°	150.0°
F12	C4	F13	C7	123.9°	120.0°
F12	C4	C7	C8	133.8°	90.0°
F12	C4	C7	C10	46.7°	90.0°
F13	C4	C7	C8	107.1°	150.0°
F13	C4	C7	C10	72.4°	30.0°
C4	C7	C8	C10	179.5°	180.0°
C4	C7	C8	C5	179.0°	179.4°
C4	C7	C10	C9	178.3°	180.0°
C4	C7	C10	H1	1.7°	0.3°
C4	C7	C8	H3	0.9°	0.0°
C7	C8	C5	H3	180.0°	179.4°
C7	C8	C5	S3	179.7°	180.0°
C7	C8	C5	C6	0.2°	1.0°
C8	C7	C10	C9	1.1°	0.0°
C8	C7	C10	H1	178.8°	179.7°
C5	C8	C7	C10	0.4°	0.6°
C8	C5	S3	C6	180.0°	179.1°
C8	C5	S3	C1	179.8°	179.3°
C8	C5	C6	C9	0.2°	0.7°
C8	C5	C6	N2	179.6°	179.4°
C7	C10	C9	H1	180.0°	179.7°
C7	C10	C9	C6	1.1°	0.3°
C7	C10	C9	H2	178.9°	179.7°
C10	C7	C8	H3	179.6°	180.0°
S3	C5	C6	C9	179.8°	179.9°
S3	C5	C6	N2	0.3°	0.2°
C5	S3	C1	N11	179.9°	180.0°
C5	S3	C1	N2	0.1°	0.2°
S3	C5	C8	H3	0.3°	0.7°
C1	S3	C5	C6	0.1°	0.2°
S3	C1	N2	C6	0.3°	0.1°
S3	C1	N11	N2	179.7°	179.8°
S3	C1	N11	H4	0.0°	179.9°
S3	C1	N11	H5	120.0°	0.2°
C5	C6	C9	C10	0.5°	0.0°
C5	C6	C9	N2	179.4°	179.9°
C5	C6	N2	C1	0.4°	0.0°
C5	C6	C9	H2	179.5°	179.9°
C6	C5	C8	H3	179.7°	179.7°
C10	C9	C6	H2	180.0°	180.0°
C10	C9	C6	N2	178.9°	180.0°
C9	C6	N2	C1	179.9°	180.0°
C6	C9	C10	H1	178.9°	180.0°
C6	N2	C1	N11	179.9°	179.9°
N2	C6	C9	H2	1.1°	0.0°
C1	N11	H4	H5	120.0°	180.0°
N2	C1	N11	H4	179.7°	0.1°
N2	C1	N11	H5	60.3°	180.0°
H1	C10	C9	H2	1.1°	0.0°

221716

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