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Summary Geometry Related PDB entries

T03

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F	C4	sing	1.35Å	1.31Å
S	C7	sing	1.81Å	1.82Å
S	C9	sing	1.76Å	1.75Å
C1	C2	doub	1.38Å	1.42Å	Aromatic
C1	C6	sing	1.38Å	1.42Å	Aromatic
C1	C7	sing	1.51Å	1.49Å
N1	C8	sing	1.37Å	1.34Å	Aromatic
N1	C9	sing	1.37Å	1.34Å	Aromatic
C2	C3	sing	1.38Å	1.41Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
N2	N3	sing	1.28Å	1.30Å	Aromatic
N2	C8	doub	1.30Å	1.34Å	Aromatic
C3	C4	doub	1.38Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
N3	C9	doub	1.31Å	1.34Å	Aromatic
C4	C5	sing	1.38Å	1.41Å	Aromatic
C5	C6	doub	1.38Å	1.41Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
N1	H81	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F	C4	C3	120.0°	120.1°
F	C4	C5	120.1°	120.0°
C7	S	C9	105.8°	100.0°
S	C7	C1	110.6°	109.5°
S	C7	H7	109.1°	109.4°
S	C7	H7A	109.1°	109.5°
S	C9	N1	126.7°	126.5°
S	C9	N3	125.0°	126.5°
C2	C1	C6	118.5°	120.1°
C2	C1	C7	120.6°	120.0°
C1	C2	C3	120.9°	120.0°
C1	C2	H2	119.6°	120.0°
C6	C1	C7	120.8°	119.9°
C1	C6	C5	120.7°	120.0°
C1	C6	H6	119.6°	120.0°
C1	C7	H7	109.1°	109.5°
C1	C7	H7A	109.1°	109.5°
C8	N1	C9	106.5°	105.8°
N1	C8	N2	108.5°	107.3°
N1	C8	H8	125.8°	126.4°
C8	N1	H81	126.7°	127.1°
N1	C9	N3	108.3°	107.0°
C9	N1	H81	126.7°	127.1°
C3	C2	H2	119.6°	120.0°
C2	C3	C4	120.0°	120.0°
C2	C3	H3	120.0°	120.0°
N3	N2	C8	108.2°	110.1°
N2	N3	C9	108.5°	109.9°
N2	C8	H8	125.7°	126.3°
C4	C3	H3	120.0°	120.0°
C3	C4	C5	119.9°	119.9°
C4	C5	C6	120.0°	120.0°
C4	C5	H5	120.0°	120.0°
C6	C5	H5	120.0°	119.9°
C5	C6	H6	119.7°	120.0°
H7	C7	H7A	109.9°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F	C4	C3	C2	179.7°	180.0°
F	C4	C3	C5	180.0°	179.9°
F	C4	C3	H3	0.3°	0.0°
F	C4	C5	C6	179.9°	180.0°
F	C4	C5	H5	0.1°	0.1°
S	C7	C1	C2	91.2°	90.0°
S	C7	C1	C6	87.5°	90.3°
S	C7	C1	H7	120.0°	119.9°
S	C7	C1	H7A	120.0°	120.1°
C7	S	C9	N1	59.8°	180.0°
C7	S	C9	N3	121.0°	0.0°
S	C7	H7	H7A	119.5°	120.0°
C9	S	C7	C1	61.1°	180.0°
S	C9	N1	C8	179.0°	180.0°
S	C9	N1	N3	179.3°	180.0°
S	C9	N3	N2	179.3°	180.0°
C9	S	C7	H7	58.9°	60.0°
C9	S	C7	H7A	178.9°	60.0°
S	C9	N1	H81	1.0°	0.2°
C2	C1	C6	C7	178.8°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.4°	0.0°
C1	C2	C3	H3	179.6°	180.0°
C2	C1	C6	C5	0.2°	0.0°
C2	C1	C6	H6	179.8°	180.0°
C2	C1	C7	H7	28.7°	30.0°
C2	C1	C7	H7A	148.8°	150.0°
C6	C1	C2	C3	0.2°	0.0°
C6	C1	C2	H2	179.8°	180.0°
C1	C6	C5	C4	0.4°	0.1°
C1	C6	C5	H6	180.0°	179.9°
C1	C6	C5	H5	179.6°	180.0°
C6	C1	C7	H7	152.5°	149.7°
C6	C1	C7	H7A	32.5°	29.7°
C7	C1	C2	C3	178.6°	179.7°
C7	C1	C2	H2	1.4°	0.3°
C7	C1	C6	C5	179.0°	179.8°
C7	C1	C6	H6	1.0°	0.3°
C1	C7	H7	H7A	119.6°	120.0°
C8	N1	C9	H81	180.0°	179.8°
N1	C8	N2	N3	0.5°	0.0°
N1	C8	N2	H8	180.0°	180.0°
C8	N1	C9	N3	0.3°	0.0°
N1	C9	N3	N2	0.1°	0.0°
C9	N1	C8	N2	0.5°	0.0°
C9	N1	C8	H8	179.5°	180.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.2°	0.1°
H2	C2	C3	C4	179.6°	180.0°
H2	C2	C3	H3	0.4°	0.0°
N3	N2	C8	H8	179.5°	180.0°
C8	N2	N3	C9	0.4°	0.0°
N2	C8	N1	H81	179.5°	179.8°
C3	C4	C5	C6	0.1°	0.1°
C3	C4	C5	H5	179.9°	180.0°
H3	C3	C4	C5	179.7°	179.9°
N3	C9	N1	H81	179.7°	179.7°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	H6	179.7°	180.0°
H5	C5	C6	H6	0.4°	0.1°
H8	C8	N1	H81	0.5°	0.3°

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